Corrections for formation energy and eigenvalues for charged defect simulations
☆14Apr 18, 2023Updated 2 years ago
Alternatives and similar repositories for CoFFEE
Users that are interested in CoFFEE are comparing it to the libraries listed below
Sorting:
- Finite-size corrections of defect energy levels involving ionic polarization☆10Oct 20, 2022Updated 3 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated last month
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated 10 months ago
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Jan 12, 2026Updated last month
- Implementation for computing nonradiative recombination rates in semiconductors☆49Nov 6, 2025Updated 3 months ago
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Resources and files for the advanced vampire workshop☆19Feb 6, 2026Updated 3 weeks ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Nov 10, 2025Updated 3 months ago
- This program converts Standardised Precipitation-Evapotranspiration Index (SPEI) data from the netcdf format to csv and Excel formats.☆11Jun 5, 2024Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- Tutorial material for hands-on sessions (work in progress)☆28Jun 12, 2021Updated 4 years ago
- ☆12Nov 20, 2025Updated 3 months ago
- Curatable database for experimental and theoretical data on solid materials.☆13Sep 21, 2025Updated 5 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Dec 17, 2025Updated 2 months ago
- Automatic search for the most stable magnetic state of a given structure☆25Feb 17, 2026Updated 2 weeks ago
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Apr 25, 2024Updated last year
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Projected Electronic Bands in Quantum Espresso☆15Oct 21, 2025Updated 4 months ago
- ☆13Nov 16, 2022Updated 3 years ago
- A Fortran90 program for unfolding phonon dispersions☆11Jun 12, 2020Updated 5 years ago
- Python program for analyzing the output files of phonopy.☆14Sep 14, 2021Updated 4 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.☆14Mar 30, 2020Updated 5 years ago
- Tools required to calculate the SLME of materials☆13Aug 28, 2024Updated last year
- Useful tools integrated for VASP/Wannier90 interface☆12Aug 31, 2022Updated 3 years ago
- WEST code☆31Aug 1, 2025Updated 7 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Unfolding of first-principle electronic band structure☆14Apr 23, 2023Updated 2 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 7 months ago
- Useful scripts in Computaional Material Science.☆19Jan 26, 2026Updated last month
- Materials for the ML schools at IISC 2025☆14Jan 18, 2025Updated last year
- Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics☆14Nov 3, 2021Updated 4 years ago
- CPLAP is a program designed to determine the thermodynamical stability of a material, and, if it is stable, to determine the ranges of th…☆19Oct 29, 2025Updated 4 months ago
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 2 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 11 months ago
- A set of tools and structures for modelling perovskite polytypes☆12Jun 18, 2023Updated 2 years ago